Abstract
Based on the results of a quantum-chemical study within the framework of the electron density functional theory by the B3LYP/6-311++G (d,p) method, a mechanism for the reaction of diformylhydrazine with o-aminophenol was proposed. It is shown that the first stage of this interaction is the nucleophilic addition of the nitrogen atom of the aminophenol fragment at one of the carbonyl groups of diformylhydrazine with the formation of an unstable geminal amino alcohol, which is dehydrated to hydrazonamide. The resulting hydrazonamide as a result of the nucleophilic attack of the nitrogen atom on the second carbonyl group, is converted into a cyclic amino alcohol, and upon its further dehydration, the final 1,2,4-triazole is formed
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